1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea

C11H12Cl2N2O3S — CID 129375199

IUPAC1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
SMILESO=C(Nc1ccccc1Cl)N[C@@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C11H12Cl2N2O3S/c12-7-3-1-2-4-9(7)14-11(16)15-10-6-19(17,18)5-8(10)13/h1-4,8,10H,5-6H2,(H2,14,15,16)/t8-,10-/m1/s1
InChIKeyKXEGXSPGGVXHSP-PSASIEDQSA-N
MW323.20 g/mol
LogP1.87
Rot. Bonds2

About 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea

1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea (PubChem CID 129375199) has the molecular formula C11H12Cl2N2O3S and a molecular weight of 323.20 g/mol. Its IUPAC name is 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
PubChem CID129375199
Molecular FormulaC11H12Cl2N2O3S
Molecular Weight323.20 g/mol
Exact Mass321.99
IUPAC Name1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
SMILESO=C(Nc1ccccc1Cl)N[C@@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C11H12Cl2N2O3S/c12-7-3-1-2-4-9(7)14-11(16)15-10-6-19(17,18)5-8(10)13/h1-4,8,10H,5-6H2,(H2,14,15,16)/t8-,10-/m1/s1
InChIKeyKXEGXSPGGVXHSP-PSASIEDQSA-N
XLogP1.87
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea
CID 102566807
(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 2435929
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 8621441
2,4-dichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]benzamide
CID 7300612
1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
CID 7721133
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea
CID 43828102
1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 110706193
methyl 2-[(2-chlorophenyl)carbamoylamino]cyclopentane-1-carboxylate
CID 71972988
1-(2-chlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 51168578
1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea
CID 137241828
1-(2-chlorophenyl)-3-(2,3-dichlorophenyl)urea
CID 5174981

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea (CID 129375199) is 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea is O=C(Nc1ccccc1Cl)N[C@@H]1CS(=O)(=O)C[C@H]1Cl.
What is the InChIKey of 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea?
The InChIKey is KXEGXSPGGVXHSP-PSASIEDQSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3S/c12-7-3-1-2-4-9(7)14-11(16)15-10-6-19(17,18)5-8(10)13/h1-4,8,10H,5-6H2,(H2,14,15,16)/t8-,10-/m1/s1.
What are the key properties of 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea?
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea has a molecular weight of 323.20 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 129375199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).